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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:36:04 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039218

Secondary Accession Numbers

HMDB39218

Metabolite Identification

Common Name

2-Methylbutyl 2-methylbutanoate

Description

2-Methylbutyl 2-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on 2-Methylbutyl 2-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039218
     RDKit          3D
2-Methylbutyl 2-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.0006    1.2226    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.1526    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -1.2008    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -2.2416   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.1730   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.1806   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    0.1412   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.5068   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.1928   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.2566   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.0208    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.2593    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.8508    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    1.7530    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0236    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.0988    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    0.4291   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.4685    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.9660   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -2.2581    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -3.2326   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -0.9293   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.1651   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    2.2157   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.9100   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.7614   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.2653   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.0974    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.8695    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.4393    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.1646    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.0755    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0039218
     RDKit          3D
2-Methylbutyl 2-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.0006    1.2226    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.1526    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -1.2008    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -2.2416   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.1730   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.1806   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    0.1412   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.5068   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.1928   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.2566   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.0208    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.2593    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.8508    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    1.7530    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0236    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.0988    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    0.4291   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.4685    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.9660   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -2.2581    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -3.2326   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -0.9293   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.1651   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    2.2157   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.9100   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.7614   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.2653   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.0974    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.8695    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.4393    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.1646    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.0755    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.588  -0.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    1    8                                                       
CONECT    6    2    9                                                       
CONECT    7    8   12                                                       
CONECT    8    3    5    7                                                  
CONECT    9    4    6   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0039218
HETATM    1  C1  UNL     1      -2.001   1.223   0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.931   0.153   0.334  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.229  -1.201   0.309  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.207  -2.242  -0.190  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.077  -1.173  -0.676  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.181  -0.181  -0.266  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.998   0.141  -0.919  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.280  -0.507  -1.953  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.922   1.193  -0.462  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.090   1.257  -1.417  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.362   1.021   0.966  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.075  -0.259   1.230  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.238   0.851   1.545  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.465   1.753   0.008  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.618   2.024   1.326  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.868   0.099   0.890  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.208   0.429  -0.720  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.909  -1.468   1.323  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.517  -1.966  -1.204  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.122  -2.258   0.444  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.738  -3.233  -0.118  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.546  -0.929  -1.674  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.640  -2.165  -0.780  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.444   2.216  -0.511  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.897   1.910  -1.033  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.711   1.761  -2.345  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.446   0.265  -1.724  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.490   1.097   1.641  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.028   1.870   1.219  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.803  -0.439   0.412  1.00  0.00           H  
HETATM   31  H19 UNL     1       3.612  -0.165   2.201  1.00  0.00           H  
HETATM   32  H20 UNL     1       2.338  -1.076   1.321  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5    6   22   23
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   24
CONECT   10   25   26   27
CONECT   11   12   28   29
CONECT   12   30   31   32
END

HMDB0039218
     RDKit          3D
2-Methylbutyl 2-methylbutanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.0006    1.2226    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.1526    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -1.2008    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -2.2416   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.1730   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.1806   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    0.1412   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.5068   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.1928   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    1.2566   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.0208    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.2593    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.8508    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    1.7530    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0236    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.0988    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    0.4291   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.4685    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.9660   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -2.2581    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -3.2326   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -0.9293   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.1651   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    2.2157   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.9100   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.7614   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.2653   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.0974    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.8695    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.4393    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.1646    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.0755    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methylbutyl 2-methylbutanoic acid	Generator
2-Methyl buthyl 2-methyl butanoate	HMDB
2-Methylbutanoic acid 2-methyl butyl ester	HMDB
2-Methylbutanoic acid, 2-methylbutyl ester	HMDB
2-Methylbutyl 2-methylbutyrate	HMDB
Butanoic acid, 2-methyl-, 2-methylbutyl ester	HMDB
Butyric acid, 2-methyl-, 2-methylbutyl ester	HMDB
DL-2-Methylbutyric acid 2-methylbutyl ester	HMDB
FEMA 3359	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

2-methylbutyl 2-methylbutanoate

Traditional Name

2-methylbutyl 2-methylbutanoate

CAS Registry Number

2445-78-5

SMILES

CCC(C)COC(=O)C(C)CC

InChI Identifier

InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3

InChI Key

PVYFCGRBIREQLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0039218)
Cell membrane (HMDB: HMDB0039218)

Biofluid or Excreta

Urine (HMDB: HMDB0039218)

Cellular substructure

Extracellular (HMDB: HMDB0039218)
Membrane (HMDB: HMDB0039218)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039218)

Source

Endogenous

Endogenous (HMDB: HMDB0039218)

Plant

Plant (HMDB: HMDB0039218)

Animal

Animal (HMDB: HMDB0039218)

Exogenous

Food

Food (HMDB: HMDB0039218)

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)
Roman camomile (FooDB: FOOD00046)

Fruit

Drupe

Sweet cherry (FooDB: FOOD00145)

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039218)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039218)

Cellular process

Cell signaling (HMDB: HMDB0039218)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039218)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039218)

Nutrient

Nutrient (HMDB: HMDB0039218)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039218)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0039218)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	70.00 to 72.00 °C. @ 11.00 mm Hg	The Good Scents Company Information System
Water Solubility	44.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.530 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.56 m³·mol⁻¹	ChemAxon
Polarizability	20.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.265	31661259
DarkChem	[M-H]-	139.399	31661259
DeepCCS	[M+H]+	146.005	30932474
DeepCCS	[M-H]-	143.15	30932474
DeepCCS	[M-2H]-	179.769	30932474
DeepCCS	[M+Na]+	155.199	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	139.4	32859911
AllCCS	[M+NH4]+	146.6	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	144.1	32859911
AllCCS	[M+Na-2H]-	146.1	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylbutyl 2-methylbutanoate	CCC(C)COC(=O)C(C)CC	1300.0	Standard polar	33892256
2-Methylbutyl 2-methylbutanoate	CCC(C)COC(=O)C(C)CC	1089.2	Standard non polar	33892256
2-Methylbutyl 2-methylbutanoate	CCC(C)COC(=O)C(C)CC	1112.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate EI-B (Non-derivatized)	splash10-0abl-9000000000-82e9fdbb043817d4c2eb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate EI-B (Non-derivatized)	splash10-0abl-9000000000-82e9fdbb043817d4c2eb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9100000000-c4a5f8a57659dd81fa7b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylbutyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 10V, Positive-QTOF	splash10-00di-9600000000-a37c6344b727105c7427	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 20V, Positive-QTOF	splash10-00di-9100000000-38516894924c50ddab90	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 40V, Positive-QTOF	splash10-0ab9-9000000000-3ee60a0a4cfe02c6957e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 10V, Negative-QTOF	splash10-00di-1900000000-7ab21a2802e909ea30d6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 20V, Negative-QTOF	splash10-0uk9-5900000000-8dda8c0e7e1ae199a980	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 40V, Negative-QTOF	splash10-0pb9-9200000000-57906c65b388b58d42fc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 10V, Negative-QTOF	splash10-0fk9-0900000000-2a60bd524a6027873ada	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 20V, Negative-QTOF	splash10-0udi-6900000000-8808ef8e62927fdddd98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 40V, Negative-QTOF	splash10-0a4i-9100000000-b75dc4b32fdac599e76f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 10V, Positive-QTOF	splash10-0fki-9200000000-1ec0742864e9a5b56210	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 20V, Positive-QTOF	splash10-052r-9000000000-07f167d6cddc7d10a6ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutyl 2-methylbutanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-f87446f4bbdecdb64fc2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018750

KNApSAcK ID

C00055628

Chemspider ID

16213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17129

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1020361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Methylbutyl 2-methylbutanoate (HMDB0039218)

MOL for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

3D MOL for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

3D SDF for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

3D-SDF for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

PDB for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

3D PDB for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

SMILES for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

INCHI for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

Structure for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

3D Structure for HMDB0039218 (2-Methylbutyl 2-methylbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra